#METABOLOMICS WORKBENCH taq5016_20210125_132221 DATATRACK_ID:2420 STUDY_ID:ST001714 ANALYSIS_ID:AN002791 PROJECT_ID:PR001098
VERSION             	1
CREATED_ON             	February 27, 2021, 7:18 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomic Profiling of Atovaquone and Atovaquone-Like Resistant Lines
PR:PROJECT_SUMMARY               	Here we interrogated the in vitro metabolic effects of 4 drugs using ultra-high
PR:PROJECT_SUMMARY               	performance liquid chromatography mass-spectrometry (UHPLC-MS). The resulting
PR:PROJECT_SUMMARY               	metabolic fingerprints provide information on the parasite biochemical pathways
PR:PROJECT_SUMMARY               	affected by pharmacologic intervention. We interrogate the metabolic effects of
PR:PROJECT_SUMMARY               	3 different parasite strains resistant to the drugs also tested. The metabolic
PR:PROJECT_SUMMARY               	effects were compared to their parent strain. The metabolic fingerprints
PR:PROJECT_SUMMARY               	provided show that certain biochemical pathways are affected by the change that
PR:PROJECT_SUMMARY               	arises due to resistance.
PR:INSTITUTE                     	Pennsylvania State University
PR:DEPARTMENT                    	Department of Biochemistry and Molecular Biology
PR:LAST_NAME                     	Llinas
PR:FIRST_NAME                    	Manuel
PR:ADDRESS                       	W122 Millennium Science Complex, Pollock Road, University Park, PA 16802
PR:EMAIL                         	manuel@psu.edu
PR:PHONE                         	814-867-3527
#STUDY
ST:STUDY_TITLE                   	Metabolomic Profiling of Atovaquone and Atovaquone-like Resistance Lines
ST:STUDY_SUMMARY                 	Here we interrogated the in vitro metabolic effects of 4 drugs using ultra-high
ST:STUDY_SUMMARY                 	performance liquid chromatography mass-spectrometry (UHPLC-MS). The resulting
ST:STUDY_SUMMARY                 	metabolic fingerprints provide information on the parasite biochemical pathways
ST:STUDY_SUMMARY                 	affected by pharmacologic intervention. We interrogate the metabolic effects of
ST:STUDY_SUMMARY                 	3 different parasite strains resistant to the drugs also tested. The metabolic
ST:STUDY_SUMMARY                 	effects were compared to their parent strain. The metabolic fingerprints
ST:STUDY_SUMMARY                 	provided show that certain biochemical pathways are affected by the change that
ST:STUDY_SUMMARY                 	arises due to resistance.
ST:INSTITUTE                     	Pennsylvania State University
ST:DEPARTMENT                    	Department of Biochemistry and Molecular Biology
ST:LAST_NAME                     	Llinas
ST:FIRST_NAME                    	Manuel
ST:ADDRESS                       	W122 Millennium Science Complex, Pollock Road, University Park, PA 16802
ST:EMAIL                         	manuel@psu.edu
ST:PHONE                         	814-867-3527
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Plasmodium falciparum
SU:TAXONOMY_ID                   	5833
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	ATQ1	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ATQ1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ATQ2	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ATQ2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ATQ3	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ATQ3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RYL-552-1	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=RYL-552-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RYL-552-2	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=RYL-552-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RYL-552-3	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=RYL-552-3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CK-2-68-1	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=CK-2-68-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CK-2-68-2	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=CK-2-68-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CK-2-68-3	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=CK-2-68-3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ND1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ND2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ND3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Pool1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Pool2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Pool3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank-3.mzXML
SUBJECT_SAMPLE_FACTORS           	106-1-1	106-1-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=106_1.mzXML
SUBJECT_SAMPLE_FACTORS           	106-1-2	106-1-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=106_2.mzXML
SUBJECT_SAMPLE_FACTORS           	106-1-3	106-1-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=106_3.mzXML
SUBJECT_SAMPLE_FACTORS           	6A-1	6A-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6A-1.mzXML
SUBJECT_SAMPLE_FACTORS           	6A-2	6A-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6A-2.mzXML
SUBJECT_SAMPLE_FACTORS           	6A-3	6A-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6A-3.mzXML
SUBJECT_SAMPLE_FACTORS           	6AC-1	6AC-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AC-1.mzXML
SUBJECT_SAMPLE_FACTORS           	6AC-2	6AC-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AC-2.mzXML
SUBJECT_SAMPLE_FACTORS           	6AC-3	6AC-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AC-3.mzXML
SUBJECT_SAMPLE_FACTORS           	6AR-1	6AR-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AR-1.mzXML
SUBJECT_SAMPLE_FACTORS           	6AR-2	6AR-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AR-2.mzXML
SUBJECT_SAMPLE_FACTORS           	6AR-3	6AR-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AR-3.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	Cells were pelleted and the media aspirated prior to extraction
CO:SAMPLE_TYPE                   	Parasite
#TREATMENT
TR:TREATMENT_SUMMARY             	Purified iRBCs were treated with 10XIC50 drug for 2.5 hours. No treatment for
TR:TREATMENT_SUMMARY             	the Resistance Strains purified.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	90% Methanol/10% water at 50:1 solvent/cell pellet followed by vortexing and
SP:SAMPLEPREP_SUMMARY            	clarification via centrifugation
SP:PROCESSING_METHOD             	Lysis
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACT_CLEANUP               	Clarification via centrifugation followed by nitrogen drying
SP:EXTRACT_STORAGE               	-80℃
SP:SAMPLE_SPIKING                	Internal Standard 13C4, 15N1-Aspartate used for sample preparation normalizer
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	See Wenyun Lu et al Anal. Chem. 2010
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Exactive Orbitrap Plus
CH:COLUMN_NAME                   	Phenomenex Synergi Hydro RP (2.5 micron x 100 A, 100x2mm)
CH:INTERNAL_STANDARD             	13C4, 15N1-Aspartate
CH:PRECONDITIONING               	Water Blanks
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:DATA_FORMAT                   	.mzXML
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	El-Maven analysis
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	106-1-1	106-1-2	106-1-3	6A-1	6A-2	6A-3	6AC-1	6AC-2	6AC-3	6AR-1	6AR-2	6AR-3	Blank1	Blank2	Blank3	Blank-1	Blank-2	Blank-3	Pool1	Pool2	Pool3
Factors	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph
aspartate (standard)	191919157.2	221702512	210678848	5008175	4650634.8	4904213.34	4685482	5080927.7	4694799.5	4731974	5301277	4959581.52	0	2607.9	4333.55	0	2645.55	0	28645974.44	27055323.5	26289836.31
Aspartate	570602817.7	631120774.8	668579033.6	149972552.8	148816175.5	141749808.2	101830955.5	115348373.7	103155726	66557914.2	74632993.8	70760558.19	1640704.51	701977.2	403996.77	2530416.73	491663.39	1488997.25	405824625.4	352353338.3	321867484.5
chlorpropamide	295987308	286680149.8	287586430	305303741.6	335400925.9	323164763.5	319809484	309343287	322686846.1	329892064.5	318366214	319463551.5	292950688	297864288	313070400	314677251.4	318397022.6	302613248	302420030.9	311228399.4	301809045
Phenol Red	45690154.28	48299979.09	42697036	9178483.12	13150118	9566725.22	7720947.5	8449111.4	7611996	6132837	6432483	6367316	26583.99	13302.53	6999.4	3005.28	14781.45	85966.34	24662796.62	23174644	22425338
alanine/sarcosine	5713683.04	6333414.49	7109900.96	1245604.22	1018536.52	978756.81	775835.75	707141.6	681252.17	632588.36	664175.42	693052.45	444548.68	170389.13	248407.68	956962.58	287118.05	358322.01	269207.18	304097.95	271845.05
lactate	33423566	30188452	27917516	184423920	162793488	164591824	73897072	136992864	82158576	90251792	124882672	72000512	186968976	52052240	82078840	258021488	30854460	53937736	51560252	55542636	54619844
4-aminobutyrate	35494938.5	32775184.5	29851230.19	10883429.97	11237134.44	11718290.25	7210762.58	8358676.75	8079454.38	5826365.62	6824202.75	6327138.44	536087.58	1070174.09	1799264.81	1011406.34	653597.03	1039837.85	1554584.07	1347920.99	1378614.19
3-hydroxybutyric acid	43234632	42056000	37773152	951279.31	676087.94	1000066.56	520675.97	372421.84	526280.06	565744.19	1319884.62	495323.34	522083.88	515290.06	961605	875283.69	1053618.38	401094.53	1634960.75	1111121.12	528074.88
serine	54477.13	93342.21	108236.1	6420843.5	6338909.5	5835264.5	4865174	5685005	5186994.5	4471482.5	5326958	4780049.5	1105083.62	361214.78	453747.38	2973219.25	527480.75	825665.12	1211959.88	1168861.38	1080474.75
glycerate	82174.85	438516	224588.59	2188306.75	1797316.12	1715170.12	2009344.12	2212802	1946614.62	1623883.75	2373070.75	1964515.12	238676	313025.59	199262.52	391198.12	145477.02	198295.86	116089.02	70265.86	63240.33
cytosine	55024.21	10448.71	7489.02	16708.77	25695.06	19513.74	22797.25	21205.25	33968.24	30620.04	27751.6	21489.6	39734.92	31975.56	43682.27	28935.43	15757.58	32075.4	11712.02	13643.41	9123.2
uracil	188550.27	177055.67	137430.2	102628.64	96020.45	39322.72	201666.86	98775.29	109361.5	26712.8	85134.95	68460.61	46121.19	129864.36	139513.55	125171.17	131937.14	64413.77	273636.59	34999.52	77996.26
Creatinine	34436.09	57444.82	134592.41	34721.11	3037.11	63861.75	12564.94	14214.18	12228.82	31468.71	18853.73	32536.81	80495.12	55761.9	33319.52	47904.32	32467.56	37089.59	0	0	8855.49
proline	4458504	4287236.5	4990956.5	8983495	11741518	8577304	6216271.5	8269847.5	7279974	8142717.5	8167231	7929250	3120741.75	1848805.88	914219.75	1794748.25	1309428.25	1350980.5	9157217	7903338	8051163.5
maleic acid	17288237.75	19529958	23230197	8908984.62	10732458.75	5429983.25	4488261.25	5163587.75	5554535.63	4892531.75	4043407.75	4463696	2049669.37	2065118.07	742582.99	1774182.31	1372785.56	1574213.45	31799282.62	18242674.38	8937888.88
fumarate	1060538	447755	126876.23	3282454.5	3521134	1917747.62	1707521	2176726.75	2281708.25	1873856.62	1935413.38	1786782.62	24798.95	47603.47	101768.39	152567.47	52890.29	80830.34	5424488.5	4243265	2149193.75
2-keto-isovalerate	138125220	121020670	129155048	63824876	62100842.75	32676941.75	49003194.5	64578188.75	66515760.5	72618977.75	54921893.5	59670089.25	66890375.5	65430122	63534601.5	62653635.5	40809836.75	52777960.5	59828348	66642582.5	32034951.25
Acetyl-glycine	9191795	14644856	10219014	476503.85	606602.4	925839.96	578871.02	603155.68	754601.69	837410.22	610264.34	541912.68	948237.05	304363.07	799477.63	618778.61	337779.74	707561.07	869618.1	1164537.53	584972.4
valine	31960506	31153556	34517956	16451181	15234401	15449874	8745501	13969250	11872770	9620466	10903344	10255763	443130.03	640313.06	397973.72	832602.75	319708.59	605584.69	21717046	18279986	20367092
succinate/Methylmalonic acid	62080454.5	60604930	71258574	58778621.35	62419188.01	28188895.29	44174726.1	57454079.72	57329928.97	47430001.72	46833426.22	38914304.84	24178469.98	23939451.3	21698612.8	25004714.28	13599836.27	24525272.27	93247457.84	85567195.01	33557915.35
threonine/homoserine	925354.38	568254.75	734428.25	8005044	7209824.5	7558624	5796612	6290909.5	6156087.5	5419795.5	5800004.5	5433822	464752.31	257624.72	450001	989234.62	301090.75	444078.34	4221166	3815411	3761393.5
3-S-methylthiopropionate	935092.38	1405445.5	1237259.5	26629.82	16672.28	16778.45	19527.7	23547.58	14484.83	10967.32	37541.81	33274.34	0	0	2242.39	0	0	0	285136	250747.82	276387.52
cysteine	0	0	0	22076.14	102432.24	23652.31	19845.95	32851.3	16437.3	33775.37	8946.16	38190.38	4484.09	2618	0	0	0	30060	1795.44	4267.98	0
nicotinate	1733353.93	1765486.67	1830612.09	1036222.69	1091891.58	366991.96	616459.25	606308.25	693996.21	463298.32	504266.99	344058.74	204666.74	134483.88	159927.04	133211.25	100470	122677.26	2561813.83	2114301.96	799799.23
thymine	62723.4	11574.85	22415.61	61526.49	44795.87	67886.34	71444.58	56881.12	67391.12	102449.05	31952.63	131461.73	30913.46	26718.89	14535.28	15295.59	18242.18	18028.84	22291.92	12324.12	7195.58
Pyroglutamic acid	201901904	208668224	220219840	123168672	107330880	97275328	47832608	99895424	58170020	88978568	88517952	47478664	21773462	23629496	17677490	34458340	10960398	19221460	73802032	63530272	63384116
DL-Pipecolic Acid	7977518.53	8909540.86	9419494.14	5393272.5	5565717	6495321.25	3089720.12	4051131.75	4009730.62	2743093.74	3138356.13	3028867.25	287941.7	319345.33	233089.13	298773.58	162614.4	139946.72	5503415.75	5205018.37	5455438.25
Citraconic acid	39736561	34294468	38788226	14044381.56	14044593.88	11774005.47	12613132.69	19718279.31	14464788.59	19971571.41	13837696.66	18682464.59	14284584.98	19779602.22	13678220.56	15289026.41	12192844.81	13372331.84	17805379	16877461.5	14053324.12
Ketoleucine	144175326	118872556	131910472	38931773.75	34295570.75	22004230.12	29181159.12	35801468.5	33338679.5	36678423.5	37967425.25	35197416	34526720.25	36790909	37988668.25	32371893.88	26112190.12	35363516.62	45429366.62	42657987	23700107.25
hydroxyproline/Aminolevulinate	551062.94	725109.81	623870	5885774	6981096	6338744.5	4739847.5	5673959	5395656.5	5377885	5481898.5	5544871	238375.77	206325.67	100672.62	207346.12	96649.93	427241.94	1900179.38	1865761.12	1859533.12
N-Acetyl-L-alanine	11684090	12001024	15900427	2118790.5	2413336	1037267.44	1234525.5	1713268.12	1417602.5	1315853.88	1509318.25	1055663.12	168186.56	342195.62	188859.06	279455.41	242281.88	283848.38	3713371.25	2534445.25	1741177.12
leucine	86675272	54231524	46353892	46514484	72882024	44709756	27099762	47159236	31273826	39012052	40404408	35461892	1540933.12	880483	697268.69	1764512.5	736357.75	1964776.75	112642656	99862624	103913448
isoleucine	87802520	67821672	66492148	42132936	60039068	39915984	26053746	42044040	31526500	37408064	39083416	35717580	1390725	972583.19	417322.28	933894.75	720780.56	1292787.62	83203464	76224576	76478904
asparagine	432660.16	483263.97	260872.5	18038742	19901142	18909476	16043878	17450202	15921797	13660208	15162710	14709058	179484.44	59694.1	60486.87	279560.53	69443.34	517482.12	2951288.5	3063772.75	3440804.25
Hydroxyisocaproic acid	584632000	548931008	571977152	51335232	50142956	26457850	37131744	51273008	48620676	56289200	52507324	43256592	57623204	57755036	54155304	52920396	28401088	55015816	62007320	48740268	26095306
ornithine	10882.27	73928.76	53818.34	382556.03	491097.28	463151.59	393415.34	31627.36	56018.61	15731.32	9487.08	388429.69	142057.2	29064.44	59678.59	405455.47	46171.55	40819.4	371889.12	329043	363063.09
malate	177474604	198243535	237680578	95651373.16	116667007.1	57071203.43	40508271.62	42120587.59	52159657.8	47267000.62	30242495.04	35788512.89	3728602.33	3627516.25	1828298.16	1108863.25	949745.56	1561963.8	382115156.7	206018780.3	97371152.12
adenine	5258127.75	4515093.38	4098078.97	2610551.87	2237135.87	1863700.31	2666239.88	2077301.37	1960301	1107684.87	1188792.6	926364.81	305803.01	535446	1254891.94	844932.81	738191.28	1493591.94	3447523.56	2283268.5	3289310.25
hypoxanthine	102430244	94738540	87936760	30309195.91	53444871.96	28407196.14	17519888.78	31634777.19	18675538.06	23738569.1	24582293.41	22667248.71	36878.9	63519.2	80356.38	53412.15	42368.1	66156.22	93125585.3	77143720.55	82668998.36
anthranilate	1094860.12	805578.06	1035818.38	284691.19	340256.56	135444.2	266745.66	139569.83	351134.94	453042.88	413339.03	252645.69	220314.48	378096.78	110937.66	383583.44	112608.25	108652.48	546727.88	408568.75	279261.06
p-aminobenzoate	1538552.5	1270570.98	1245029.03	145423.22	215954.33	164666	90319.03	369452.11	207082.69	172819.55	255471.31	117252.64	225834.12	213109.19	136823.4	205080.14	98839.69	189072.18	386236.52	299879	103809.79
p-hydroxybenzoate	63504.59	234313.72	227103.69	232312.97	449612.53	181947.38	385415.56	521691.59	372355.38	390656.44	330266.75	439385.88	346619.91	104896.78	163972.72	400307.88	370433.78	282510.91	393659.62	413156.88	352246.91
a-ketoglutarate	18755077.45	20627829.75	22729412.88	8646778.8	7881300.96	5369565.79	5273907.3	5254279.68	6202258.75	4802143.36	4694010.73	4094125.6	235886.21	219918.56	190749.59	218622.71	105395.98	209667.56	9381752.19	8517906.69	4442648.98
glutamine	4622243	3849985.5	4264681	67567232	78602936	69313936	63404092	67754608	64911416	60343912	64878880	62676124	248549.61	197530.83	218629.25	448345.81	212462.02	454327.53	18220894	17878276	17448168
lysine	160992.45	148609.19	553841.25	2561311	2754189	2463340.25	1916213	2046724.75	1741048.5	1786635.25	1650863.12	1754081	837525.25	276463.16	232801.58	378400.28	194192.34	1231401.38	626747.06	648441.19	1348387.5
glutamate	1241865492	1081304883	1183662757	473479496.6	458945383.7	456083346.9	283377088.3	318571664.6	298510094.8	185948345.9	213351300.7	200162377.3	671125.48	402901.16	522496.95	1120268.38	409199.6	586460.95	10587687.3	26668.09	31927.79
2-Hydroxy-2-methylbutanedioic acid	1926359.12	2056549.12	1120981.62	3108056.5	3559953.5	859545.69	1674980.25	2885160.5	1800263.88	2771921.25	1951346.62	2737975.75	2731524.75	2488490	1687185.38	1231271.88	495658.84	1273030.12	17253892	11871086	4073407.25
methionine	11827845	11415751	10959194	3622720.75	5872081	3336571	2042613.25	3915423.75	2333412.25	3325674.75	3427978	2891573.75	15184.88	1534.05	0	18160.77	0	52325.41	7777642.5	6640022	6834722
ribose	2000472.16	1869182.12	1880309.51	817305.58	1388042.04	867223.44	594753.15	853800.44	695202.35	968052.08	978989.73	758547.74	129359.79	127071.56	173876.49	104283.24	135120.6	81600.64	1640697.27	1392984.11	1415073.52
guanine	1078669.12	1260890.56	1007655.5	732065.02	663654.16	656590.06	184310.47	300325.71	192013.97	190752.63	209993.33	174861.33	1470.4	1775.97	0	9287.34	2810.45	7271.39	1460175	1267929.66	1338988.32
Hydroxyphenylacetic acid	3940890.45	3589562.97	3923336.32	870219.73	836788.78	616593.76	816143.92	794429	783650.97	909076.14	1073146	940121.7	897535.6	945917.07	900880.22	807900.03	793000.22	935709.97	998761.47	1137928.4	679950.75
orotate	1412540.75	3730621.75	3646572.5	1179717.12	732475.94	639075.31	256285.94	318784.28	269246.16	110899.23	146974.56	87119.3	3402.44	0	5609.81	0	3903.21	5165.1	1038807.69	814173.75	553470.75
dihydroorotate	553498.88	590723.38	305962	1455273	1260770	1045896.5	107974.03	179138.36	156273.34	124439.73	77524.96	58550.38	138206.38	113511.01	130980.18	118020.83	34058.7	118443.87	778938.44	588258.44	566230.56
carnitine	277781.87	246558.67	160702.59	80979.61	66212.48	69501.44	37598.43	51245.55	83142.57	59558.92	81366.84	81229.86	42719.58	38617.53	43056.02	43815.06	43051.67	38821.4	131762.12	90008.62	118993.89
phenylalanine	3997564.5	4286128	4168931.5	12499851	16627596	11289426	7191458	11106442	7821669	8941638	9469130	8139620.5	342236.28	219610.02	184026.16	508806.47	152480.48	521256.09	4540296.5	5612905	5362007
phosphoenolpyruvate	28610350.31	22075240.19	38231552.31	4158001.09	5596396.56	3535544.5	3693588.38	2863002.63	2993466.73	2664400.33	2641992.16	2746849.06	16136.42	11908.86	11997.57	5841.02	18813.05	10477.42	12851885.41	10414752.75	7276756.69
Uric acid	1187516.69	1136557.47	1078486.07	1355715.01	1244131.48	906080.69	976646.5	1217532.75	1216131.91	1338998.12	1442628.39	1200495.75	1159496.5	1070053.25	1150010.64	1191019.88	1032012.56	1324306.94	397587.72	842322.42	1217883.25
pyridoxine	408408.75	764233.75	434884	313279.44	853693.38	337287.91	332322.34	563370.5	418348.75	387404.56	395535.5	370769.81	169298.66	159093.05	125110.4	178052.12	103017.57	293314.03	3415521.5	1936352.62	2062309.75
D-glyceraldehdye-3-phosphate	1960952.36	1933136.02	5675434.62	236622.78	307307.38	140267.63	341925.72	184261.97	135782.05	99153.09	43956.68	256152.22	91290.83	81384.23	9624.99	3866.64	0	8994.71	2894795.94	2774299.82	2773543.49
dihydroxy-acetone-phosphate	3126066.03	2887604.3	3796700.19	3179001.98	3141614.55	698596.05	2343057.71	4239348.09	3080460.55	3979164.57	4333692.95	2592464.09	351839.55	183700.17	122859.82	181262.18	8181.6	174384.21	2230250.25	582935.82	636443.85
sn-glycerol-3-phosphate	199503876	221935038	239211287.5	110399383.3	61716734.98	103676346.8	63705310.05	131559356.3	87511900.11	90050345.68	111800677.3	47295731.84	145623	98295.55	142959.23	165575.98	19423.06	22951.69	117984450	108501189	118201126.5
aconitate	8921235	9179774.6	9593796.6	588517.86	824351.95	241255.77	415933.36	602463.23	590359.39	646809.18	583178.56	501153.34	226602.55	225018.37	224589.62	167298.81	86637.25	125709.79	3698007.95	1805787.06	715570.78
N-acetyl-L-ornithine	1271036.75	1356408.38	1030564.5	1256474.01	1056168.48	1282588.45	820251.91	859597.71	833849.48	593476.71	735182.03	656094.85	13547.44	4655.95	13885.88	32217.33	19071.57	6579.21	1037185.71	1019152.79	918261.99
arginine	1384682.88	1394100.75	1034845.5	1752158	2694435.25	26866.51	1401339.12	3563.4	22785.82	1773672.75	1826582.25	16420.54	66475.95	22080.75	20996.63	21422.43	17384.63	24898.06	2159963.5	1896230.5	1852462.75
acetyl-aspartate	128854.45	100048.61	72468.46	560747.5	559046.06	258544.81	395180.81	456938.97	394984.12	354946.88	427426.84	370865.38	207189.36	190904.75	158649.72	246207.16	91023.8	257355.59	1438957.12	1267981	582747.56
N-carbamoyl-L-aspartate	16328299.77	17480720.27	14106633.32	52846925.78	49216048.21	30792832	3843776	5041693	5156926.53	2545751.86	2767467.75	2311612.49	8236.39	9533	9777.42	8573.69	0	0	33675764	29562406.98	15517970.09
allantoate	373081.81	473124.31	447670.84	179961.64	97747	33921.84	114965.54	175370.16	131842.75	157731.2	191981.09	68139.04	97313.8	68611.95	235852.48	169639.23	26230.76	104365.58	133370.97	88377.45	24449.2
2-Isopropylmalic acid	45007396	47655248	41603696	2867508.25	2672554.75	1184675.5	2000071	2328086.5	1925158.5	3350507.75	2527227.25	1433360.62	2999065	2193772.5	1566499.88	1882633	1126100.5	3452140	4592234	2956791.25	758523.38
Pyrophosphate	4420853248	4797239296	5336876032	860070080	572088704	592873280	590316928	491263488	554037056	500944736	444650496	477058528	578868.62	2274562.75	1598130.75	278867.91	289813.16	676239.69	0	0	1074248704
glucono-lactone	276716.46	379053.78	293996.22	117391.75	181078.83	81930.77	67958.14	89220.29	37817.94	176641.78	112748.89	78311.81	5554.17	2581.9	7384.8	6534.16	2253.31	1327.57	128604.97	193100.67	168772.05
glucosamine	908135.19	808248.56	664356.44	124855.54	39454.27	68082.57	17740.41	73687.63	68096.93	43530.56	74205.31	65943.3	66571.89	51982.77	27724.77	18972.29	28076.19	27374.92	99198.2	39271.33	70871.71
Hexose	18301690	16834726	15101526	23343240	39124504	23238776	18142202	27088250	18318024	27621880	26170264	25156994	360794	165549.56	211089.3	606021.5	231874.75	240429.38	27114466	24754750	24642568
myo-inositol	28693.44	0	33685.29	1123279.62	955375.81	1115619.38	659110.56	738979.56	695100.25	406490.38	542871.19	487881.38	38119.06	36272.64	23434.49	30573.14	3496.07	30967.3	31559.08	36276.38	15165.72
tyrosine	47178548	35464184	33855716	22418306	24523414	20424070	12853881	20168668	16004697	15233521	17020462	15289259	372020	114317.94	93053.66	673445.38	90559.39	439741.94	58738000	50889732	52769796
4-Pyridoxic acid	11065416.31	10257254.94	11138855.06	3072232.47	2726149.17	1731974.93	2638006.66	2887314.63	3260933.19	2642370.53	2529211.41	2472548.05	537341.68	689856.45	668761.85	883762.98	451896.33	735540.31	6800084.84	6642265.05	3788936.9
3-phospho-serine	911642	860828.06	980475.1	1563483.38	1794414.88	715641.38	293225.84	1065261.5	836623.31	611379.25	665496.44	380276.94	0	0	0	0	0	0	691938.89	106437.2	106526.91
3-phosphoglycerate	151390948	148275654	188507955	22735081.01	31974390.31	26059018.12	28880318.12	13791784.31	15356664.03	13404530.04	12524099.25	14583941.27	7587.06	359077	176581.44	96724.25	196917.94	4174.72	109795838	62146548.95	49839458.59
N-acetyl-glutamine	337480.62	746253.94	546568.19	72008.88	13096.7	39724.36	16908.94	66350.87	34026.41	49821.59	33510.93	43592.12	5153.42	8304.72	5416.14	8101.48	0	5460.96	256379.33	14275.61	6227.37
Acetyllysine	87385.72	56346.35	70295.35	327070.47	219106.7	311857.84	196475.38	273345.53	251541.05	200017.47	209195.06	270329.69	22556.39	26797.23	3365.84	10232.66	5778.56	6249.66	132465.62	142140.41	114849.07
Kynurenic acid	5479.58	7619.88	6085.72	100274.3	105620.85	82762.7	125722.81	127200.86	146234.95	66952.09	79774.02	100454.12	86042.13	51501.42	87823.86	69942.88	77853.01	101588.13	108777.68	120795.87	92197.64
N-acetyl-glutamate	3153299.61	2561778.01	3059074.98	946392.61	929193.57	578918.89	757723.35	941756.74	912215.31	673578	693679.9	557718.15	218285.3	187844.97	339813.18	382732.18	221347.05	280543.16	2747178.67	2627090.06	1197613.44
citrate/isocitrate	46480571.25	40814706.25	49047414.5	911861.63	2027549.5	664589.91	1597697.48	792283.43	702040.78	1395241.18	1072992.12	675480.84	733823.75	1010117.74	698024.34	644691.81	301025.97	620112.5	25730714.5	10453994.95	914480.2
2-dehydro-D-gluconate	274934	400534.81	419697.44	1014528.88	1477995.75	1474938.38	1068473.38	970651.88	837778.88	544343.12	598040.31	788264.94	12197.6	5309.51	4482.17	5046.17	0	4573.16	646765.62	153526.34	35451
D-gluconate	77802724.45	87178837	90011791.3	8090130.94	7623951.42	7987373.5	5107268.58	5355155.62	4992296.07	3228445.2	4267010.7	3655104.42	34763.51	74209.65	36444.44	74825.61	41096.54	26905.05	23456424.12	18112571.2	16042252.83
D-erythrose-4-phosphate	19811.01	48545.33	10816.82	109401.62	84084.52	78618.27	37036.18	128435.73	92626.08	74436.73	80879.23	72738.7	0	0	0	0	0	0	51738.27	17950.19	20942.34
tryptophan	7203544	7424879.5	7285843	2218625.25	1772793.25	1462046.5	931127.56	2300099.25	1034672.31	1929302.62	1929713.5	954101.62	7437.7	0	0	116245.3	0	4624.41	4371047.5	3578904.75	3128344.5
Xanthurenic acid	124910.57	101195.23	152419.76	195276.11	145529.88	16936.99	89724.7	210807.2	254353.91	273782.99	201161.77	162414.28	15918.99	5144.54	3835.85	22643	5673.63	8733.03	763611.59	540957.82	71164.96
lipoate	45153.89	23219.78	29397.06	85988.02	81552.42	6394.06	40513.95	42707.94	36596.93	71031.59	51907.36	25651.31	51691.17	22104.4	17095.76	8196.47	6878.94	19750.06	650729.25	208506.66	35714.66
Kynurenine	176282.31	45257.44	141534.19	4175.21	2504.65	1154.69	1539.61	1431.87	2878.92	6530.91	6478.53	1308.47	1381.3	6748.37	2154.08	1047.68	3659.76	12507.56	68799.31	53539.21	40460.97
D-glucarate	554916.31	284408.44	259235.77	8464.96	4716.32	6539.51	4791.99	8698.3	4445.48	4368.47	13581.47	8905.84	4626.75	3003.86	3988.8	5889.88	0	4098.75	35946.04	27562.19	0
deoxyribose-phosphate	1307119.04	1426044.1	1122132.18	912809.11	790022.4	293846.59	458692.51	729570.27	629792.75	443702.85	425110.1	336116.38	7667.35	11975.25	9423.26	18069.05	0	10935.47	4910501.14	2871413.59	786253.94
pantothenate	14835622	9669215	11047856.25	4029339.78	3902429.25	1488533.5	3536006	4654107.44	5591024.25	5672077.5	5072096	3071360.88	3254738.38	2228055.74	5164834.13	3831991.5	1795482.88	2215762.13	5530606.25	4016862.97	1723378.88
Ser-Asp (SD)	2776229.59	2365291.87	1825386.08	2019694.6	2058530.2	1906649.92	1287779.46	1382586.16	1284231.24	1041680.55	1130383.29	1130187.36	3038.05	3671.03	3562.09	1135.23	1138.95	1255.49	3521845.91	2736550.58	2832872.01
N-acetyl-glucosamine	63370.31	28131.5	54627.88	13998.75	22144.27	14983.21	6111.46	12785.91	8475.5	10920.75	9191.66	4394.75	1243.21	2552.49	2780.61	0	0	0	118217.36	104982.53	91421.6
cystathionine	486533.31	205386.91	220683.08	119157.23	177034.02	166113.88	108078.49	192928.25	143017.27	129137.41	54089.93	87140.76	5154.2	0	1262.25	14736.9	7750.68	2257.66	70037.55	95037.12	88110.63
Flavone	80780.17	56621.06	168506.38	51207.09	61047.74	96631.59	62423.63	66133.23	66116.31	74976.94	87515.39	53839.31	0	5036.94	3652.84	4761.81	2601.01	0	6086.04	0	0
prephenate	7582958.56	6982529.89	6520441.96	4043931.98	3389147.53	1402114.18	1998222.65	4058514.62	3064229.3	4142195.53	3929352.49	3254175.36	4676817.47	3475350.34	4285757.72	3495993.12	1282800.05	4137633.64	4759016.42	3111636.56	1285293.43
deoxyuridine	4194542	2883217.5	3182039	2399280.25	2041012.25	2403432.5	1414269.62	2051695.88	2225520.25	2151900.5	1943772.62	1705099.25	36887.46	19404.6	22395.26	45557.11	11885.9	52620.57	9092966	8109521.5	7775397.5
ribulose-5-phosphate	425725.84	371936.47	381966.34	579122.19	699801.12	321721.03	153126.38	586904.31	521621.56	451700.53	298924.97	307487.19	2984.39	7815.16	12118.56	0	0	3285.67	881229.12	401767.62	372232.28
ribose-phosphate	11164000.75	10613920.62	15504179.75	4480001.13	3701915.31	4034099.09	2695515.36	3672438.31	3587711.28	3514323.38	3489709.51	2114444.65	4021.19	45879.1	108280.34	69622.22	7406.23	53378.82	15136066.5	13019952	13754741
Ribose-5-phosphate	2051867	1436107.62	1502428	11863249	5477179	7320603	6245290	10761117	6714681	10729635	10105980	4434721.5	3704.37	6165.05	60398.73	12749.35	7789.11	6145.73	2124234.5	1144657	1031399.12
Pro-Asp (PD)	96836031.97	83267297.12	77257225.75	25317110.49	25827376.62	24562539.1	14437038.87	15864354	15058169.19	11925827.02	13353817.07	12792980.9	2773.65	4227.49	2135.17	11571.18	1864.01	3378.12	66349009.21	54044075.37	53478808.55
Val-Asp (VD)	13033408.51	13208687	11736409	937600.88	974164.19	1203778.5	568177.5	888783.06	780181.38	652549.19	843504.38	362748.31	1387.66	1517.66	0	0	0	1965.75	1521.6	0	0
Cystine	48701.17	124357.4	274898.19	1151918.38	2866289	1368114.25	1086726.75	1538618.5	818440.06	1627446	1553506	1705010.25	184152.88	47608.71	26882.1	45310.69	23504.17	748599.38	120408.9	59812.03	50240.8
cytidine	18419526	24162794	14106665	228988144	196258800	240228944	161385328	199201168	200990208	178398096	180129328	179454608	19531.18	103362.82	191673	222381.72	227585.05	38525.19	252977184	215476432	211080560
Pro-Glu (PE)	20613022.82	16869198	13181971.63	7533208.82	7695301.67	7423025	5188102	5660288.25	5538976	4466033.73	4914183.99	4784504.82	1400.13	5046.28	1384.81	4632.43	1593.64	2538.57	12855149.4	10309997.75	10578025.99
Glu-Val (EV)	193474.78	226415.41	284564.19	12506.22	7333.17	25359.62	2123.64	6660.74	1895.13	8224.51	4815.32	2014.83	0	1410.34	1996.6	4099.35	2113.38	0	30304.02	26217.48	6064.9
Leu-Asp (LD)	5492293.52	6134368.69	5583182.74	1882361.88	1773405.72	910931.4	1115007.46	1704739.6	1487935.52	1297650.28	1298546.57	1065863.34	8291.51	6605.89	8789.02	8174.66	0	3656.98	3478037.34	2792344.66	1268801.19
deoxyadenosine	1703258.88	1534073.5	1750680.38	271732.71	239000.98	258649.62	227476.97	224271.57	214831.85	177294.7	206823.02	175931.47	0	0	0	0	0	1166.89	624375.82	497321.98	561470.72
shikimate-3-phosphate	18659.06	25265.39	29213.55	196866.98	303368.34	10531.55	229236.11	206228.2	310642.72	350514.09	173248.62	243874.89	221542.94	311044.72	184362.38	108153.42	28124.5	203270.44	860121.06	614173.62	10438.59
D-glucosamine-1/6-phosphate	87015.36	426648.56	331016.72	2565312.44	2506731.09	2440497.47	2629670.27	2994083.75	3049924.75	2323337.55	1768906.71	2404912.59	1178.02	4054.01	0	1352.45	0	0	4308629.5	4019013	4069374.72
glucose-1-phosphate	73142934.25	89680128	86326552	19861999.86	20573973.08	21376818.02	14359865.21	18114176.3	17778412.51	12847007.2	13644890.37	10747578.41	0	21193.49	12566.62	26569.33	7249.39	4671.58	57200726	58485938	57441352
hexose-phosphate	251334336	282890144	210736544	11063.95	11628.05	11026.22	18083.47	3563.18	2015.64	5640.77	5435.07	9776.24	1515.38	18136.55	12883.71	2455.77	7609.47	1299.59	67494.3	27491.7	34122
thiamine	216546.3	238558.75	181267.62	420492.23	370534.34	414366.41	246672.87	342585.68	281592.56	174071.41	239989.46	249292.53	0	0	0	0	0	0	814739.19	730708	649866
1_3-Bisphosphoglyceric acid	4460136448	4277743872	4871634944	18585.21	69538.59	16330.75	1011469.44	30277.25	334501.91	22081.53	5604.84	499726.56	185377.14	80650.2	3159.61	390567.72	2051493.75	32449.96	165736.56	5364.9	396486.72
6-phospho-D-gluconate	47705352	62462340	58756004	4139877.75	5431736.5	14446342	7718838.5	1991092.25	4127003.75	1619416.62	1384572.62	4962359.5	218928.7	130814.72	714251.38	587609.38	22686768	295611.06	18467564	9150378	10879701
xanthosine	701563.88	232540.17	689760	131772.36	87303.79	64188.29	35022.52	55424.78	20872.98	57904.88	60547.5	22698.72	0	0	0	0	0	0	656731.19	25335.57	27273.48
D-sedoheptulose-1/7-phosphate	4865856.48	6293091.03	4553752.02	3208086.75	2880212.53	3132775	2190073.75	2894402	2545578.38	2001945.24	2149950	1440762.87	201201.39	129142.51	55770.98	22729.26	508387.29	98946.94	9590540	8569575.5	8162811.25
L-arginino-succinate	141702.31	144218.91	129105.55	136394.45	127231.53	67911.86	86554.28	111679.04	106642.2	84945.32	79702.88	35844.91	0	0	0	1390.36	0	0	236586.63	209214.71	190806.56
S-methyl-5'-thioadenosine	1240804.38	521847.66	716203.19	171140.75	128958.03	44440.79	92016.94	181291.48	185743.2	202427.47	155888.44	90289.04	93972.63	49831.96	7984.09	39280.48	0	38436.69	553474.75	662670.12	276923.41
4-phosphopantothenate	65732601.19	69021482.09	69855873.56	8680821	10571821	7201209.5	6472391	5076631.5	5402444	3539851.25	3232871.25	3505586.87	10274.7	5946.14	0	0	8260	0	34334378.87	25215138	19839449.68
N-acetyl-glucosamine-1/6-phosphate	655907.9	521697.19	728692.31	1304130.5	452425.28	1063419.9	515227.47	1090265.79	601779.19	716760.84	743409.6	242483.82	0	0	0	4967.48	0	0	753003.7	582049.41	546233.41
cCMP	198835.73	191865.83	201029.09	89396.52	52252.76	97242.23	127403.66	78014.92	36534.5	18240.99	72757.29	160158.36	4162.51	4076.89	84278.28	112043.47	96498.24	54926.72	0	114988.78	86894.32
dCMP	24468.68	57616.48	24961.72	355307.94	269873.19	80416.82	26891.98	79326.21	28271.48	26273.89	26010.85	0	2596.39	2232.67	5108.12	8604.77	0	6916.47	400392.88	195137.28	35132.65
glutathione	371017248	551581312	447027232	8084719.5	2968490.5	4955097.5	2570471.5	3399789.25	2086344.62	1816118.25	3559129.75	929097.88	103752.92	140987.02	352183.19	227827.97	303616.22	224305.61	130139112	70119376	47839688
Geranyl-PP	11181601	7042309.5	6960476	1085791.12	955088	371205.41	815596.31	967359.12	1129030.88	1078198.75	1173250.88	921610.88	1053401	1082084.75	1070446.62	1246515	720797.94	1304523.88	852436.56	798495.75	436522.38
Isopentyl-PP	4446900.5	2890495.5	3799981.75	2574665.25	2169344.5	1856716.12	2152922.25	2386698.25	2309223.5	2415280.5	2436631	2372233.5	2557736.5	2358359.5	2286699	2508395.5	1755612.12	2617639.25	2583662.5	2271262.25	1842316
Octulose 8/1P	286711.27	985259.25	738975.29	1250687.18	696679.25	801555.68	593119.5	1080248.68	783164.93	770079.98	719615.88	374026.19	644919.71	126644.35	96186.65	42938.38	6308.26	77501.11	1378090.54	1136160.6	1203626.39
dTMP	817620.46	841036.75	828380.75	412574.89	342329.84	109094.09	174760.69	138322.72	236114.8	90630.4	109511.95	58595.91	0	8350.58	0	5201.64	0	4355.02	1025575.38	909921.19	308477.72
CMP	206235.53	284281.66	209781.84	592872.5	500301.44	289779.09	176282.61	345559.22	414815.94	224562.5	255962.09	164061.36	0	0	0	6269.61	4606.16	3020.47	316099.06	253384.03	95764.45
UMP	20323203.21	24319195.86	19227310.14	8677043.6	6534799.4	4584343	3811478.27	3727367.13	5023274.99	2385203.38	2658546.27	2346551.42	8110.3	16969.48	25732.28	14716.12	11763.34	8108.44	17841292.88	16160489.97	8045461.19
cyclic-AMP	1427525.12	1340870	1435820.38	257394.48	269173	175695.31	424314.69	975968.31	328680.88	835352	745876.81	413494.16	675606.31	243772.39	438482.06	153550.53	324426.16	1013122.5	846780.25	948937.06	716459.19
dAMP	563016.5	690431.59	624781.75	117720.15	95738.99	63785.96	26404.36	36269.34	57890.23	0	23367.8	30732.89	0	0	6049.76	3690.12	94371.02	0	295555.91	287492.97	167728.02
IDS	1231662.3	1682584.68	1266116.86	5911.5	3412.21	0	12935.37	5372.06	5396.46	8740.45	18633.67	0	22768.89	6403.75	14074.37	6563.27	0	26475.04	10603.77	0	0
SDL	854017.38	759197.75	762464.38	49853.21	63894.78	16438.16	0	36960.37	47673.23	17175.88	6577.67	15969.07	10859.54	4741.44	4852.94	0	0	21283.47	258772.73	237445.52	68777.23
SID	10070144.66	12412037.69	9573888.2	3127662.88	3147443.94	2179614.6	1982621.09	2247698.65	2422012.53	1824506.37	1910791.54	1547103.97	55516.89	32251.48	32253.71	48110.32	0	16585.27	3049956.25	3012028.62	1602145.1
nicotinamide mononucleotide	17472556.5	8206716.25	10868974.73	1713780.7	1644158.47	1385223.24	1628763.12	1289553.12	1234644.99	1237052.17	1342876.01	1707962.52	131731.81	268829.56	236592.96	150788.05	177344.75	172944.47	6658014.76	4030105.38	4775553.91
Nicotinic acid mononucleotide	1665234.75	909377.56	954987.69	6219670.5	4238547	4880763	3508510	5164779.5	3851444	4348119	4385026	2231552.25	0	0	0	7536.24	0	9362.93	4073867.25	3270854.5	3001513.75
fructose-1-6-bisphosphate	219464626	221787069	226340319	7338777.75	10816710.32	8675838.68	9410001.03	5169913.69	5063397.21	4319291.1	3529103.25	4275922.81	0	202074.97	49725.36	12549.5	27255.23	0	67603717.83	46289192.27	48975036.61
cGMP	861241.23	545214	1423255.97	1079468.5	1040208.06	163554.44	843874.87	1248007.75	1474897.12	1067032.5	927705.88	700537.62	36880.01	72080.12	32084.82	22928.62	10000.27	28955.79	4424489	3536248	715891.02
dGMP/AMP	60222611.75	71090174.88	59332962.12	11114678.62	10438596.75	6750343.12	9261575.5	9397719.37	13481886.84	6550462.15	6886453.83	6619043.88	125885.99	86669.92	437923.25	163453.13	3302967.25	446910.47	30150315.75	26773850.56	12896560.75
IMP	57089801.38	60521879.38	63580916.38	8727971.81	9829000.4	5453220.91	5080305.88	6920383.99	7251012.36	6770120.85	6616710.7	5610965.27	278810.1	195597.69	159590.98	130092.63	2392755.5	151735.21	52692372.12	46117561.19	26356144.23
GMP	6678615.09	9197065.67	7318608.63	1493991.12	1375052.25	1053722.18	712789.19	687840.8	987289.12	413579.28	404043.72	333568.34	12585.01	14126.37	0	9498.08	8442.55	0	3973769.93	3634625.25	1975378.75
xanthosine-5-phosphate	2513596.5	3040537.75	2533145.75	407568.26	429681.81	401333.34	231701.08	183212.86	318674.04	201888.75	175790.22	170443.64	43199.65	26645.15	5600.08	10428.69	9035.55	11842.37	984706.53	711987.28	581726.69
orotidine-5'-phosphate	247760.19	474826.59	538526.94	381303.91	888442.62	2576486.25	1870813	449844.19	645787.5	141915.32	127523.34	1146309.12	0	6128.87	125062.2	305223.31	2884212.5	70650.22	5533.79	736346.25	2673802
Sedoheptulose bisphosphate	13572113.97	17158351.59	15371376.44	1255687.9	1587593.5	1267556.12	1215830.54	804078.15	739066.4	556319.21	530530.3	543539.98	13009.98	28245.14	23479.66	37469.01	76508.58	20930.77	5208278.08	3803384.63	3752645.25
Pro-Glu-Glu (PEE)	3881209.8	4236276.15	3799432.86	2476539.81	2432805.04	1807211.39	1451471.7	1680241.07	1914903.57	1450781.31	1423827.74	1206669.16	295740.03	188730.37	6692.51	9832.39	86365.32	15134.99	4085041.11	4189549.36	2365137.64
Asp-Leu-His (DLH)	16080649.48	16216087	13047934	3459492.57	3507286.25	3332877.5	2231703.75	2512910	2421370.5	2062979.88	2339182.25	2250690.36	0	0	0	0	0	0	4950986.74	3792531.57	3860134.37
S-adenosyl-L-homocysteine	211128.19	158702.11	140706.2	2476011.5	2130695.25	2486231.5	1037394.31	1103013.5	1100484.5	645231.25	627671.94	639594.5	3199.08	4222.82	2339.92	1862.53	0	0	49462.9	0	0
dCDP	2014469.92	2285175.13	2550243.25	103733.55	41300.23	49610.91	35153.94	14142.48	8958.78	3808.3	3521.92	0	5217.47	0	4883.01	7483.15	9394.03	0	1853822.16	538144.94	251159.77
5-phosphoribosyl-1-pyrophosphate	36991104	38821400	54072264	1618.59	3059.66	2215.62	9318.85	75683.61	8508.85	1765.28	2024.26	1854.41	0	0	1874.53	81173.07	20892.73	3969.04	0	5346.11	16991.54
S-adenosyl-L-methionine	595133.25	766320.75	726586.69	2774648.74	1833327.48	4445428.1	2531933.03	565922.42	1831574.12	952558.96	1836574.69	1296983.34	37367.79	36229.54	26734.73	369945.87	3217759.09	149698.19	92149.76	648141.1	4793334.71
Octulose Bisphosphate	2682723.75	3219977	3142057.5	1009471.84	1342776.47	1208688.56	948493.19	345626.58	500365.11	167804.57	187404.63	994918.94	0	0	243123.58	198704.98	970750.78	83992.66	971365.25	985339.58	1105853.61
dTDP	8335063.88	9916745.69	8299236.84	493955.23	523048.12	648901.29	512563.31	69128.98	229585.3	41070.04	50277.38	192084.99	19886.66	19573.46	7661.43	27115.06	102967.71	31131.74	1366405.43	1343758.74	1407967.57
CDP	14020034.81	17197318.56	14497037.91	247320.97	404702.81	468816.74	362217	68790.79	138437.47	25511.24	7748.07	89402.92	0	0	0	0	0	0	1634226.16	570498.26	1389914.11
UDP	61903723.75	77873127.5	64005201.5	2350280.78	3715099.72	4642277.37	2772481.47	922530.47	1760712.44	810118.81	766039.15	867085.44	145637.58	113359.73	124241.47	81846	221825.51	86541.48	9722961.19	6338466.59	6650814.41
Cholic acid	47563004	45035704	46173992	11891262	12213885	7583548.5	10822361	13262918	14043810	13485343	13091544	11100119	14985241	14601046	13925508	13627860	8008517.5	13996143	13510338	11940731	8310874.5
dGDP/ADP	452343613.5	588730534	516810904	18242333.44	25284420.97	27654812.59	25905682.5	9348184.5	14060827.75	7154186.25	5084417.55	8650253.75	0	149330.53	140257.72	168782.24	626472.6	34691.51	72074008	50492844.16	53787028.12
folate	4169169.25	5042235.5	4787467	160760.48	89634.41	92066.62	55417.61	72680.29	72759.84	75190.3	67895.88	65138.76	0	0	0	0	10311.23	0	719755.15	482016.12	451913.31
GDP	18761488	25896564	21343142	156149.12	463963.22	843311.56	256474.77	261215.05	71052.7	134019.05	132141.81	29961.77	5938.95	16055.56	261255.38	241666.89	21099.33	182451.23	801444.44	950817.25	897811.25
CDP-ethanolamine	167439.02	80203.03	34361.79	28913246	28910467.68	31003231.36	21580826.85	22612789.26	22693660.54	14301428.11	14417703.91	14497831.11	0	0	1891.84	0	0	0	10746659	11095261	10451853
FMN	409636.97	531188.25	512546.23	51238.46	8464.43	67205.29	45304.61	10060.23	18527.3	8557.35	16693.3	28310.94	0	0	8446.83	0	12593.91	0	97239.81	43312.92	45205.84
glycodeoxycholic acid?	14485512	13507231	14009653	182104.09	193576.84	148176.19	180645.22	224621.31	184060.08	186829.92	211705.39	171175.59	220875.22	218506.55	224694.2	208147.67	157800.53	218785.25	177855.28	177381.53	138286.28
dCTP	6706479.71	7447212.97	8350511.63	11955.97	133468.12	142141.31	121369.34	8488.41	8889.95	7043.22	3654.7	12773.12	1443.76	0	57529.54	3081.71	69554.16	0	1703.1	78651.28	168424.25
dUTP	138492.95	71853.62	79859.85	40225.66	55051.51	21196	38014.33	50587.4	93232.77	31571.27	80940.17	81704.09	7288.89	13259.99	50994.67	101954.8	28312.02	55453.79	5583.53	33463.48	9551.14
Pro-Val-Asn-Phe (PVNF)	2015782.38	2219918.25	1793943.5	370194.59	392907.03	237033.39	161391.38	208372.81	240344.77	237885.94	215268	224974.36	0	0	0	5605.7	0	0	542330.5	510855.09	281909.84
dTTP	70872272	86030448	82645768	46116.52	74173.76	51619.46	43798.33	99068.54	180597.3	51388.14	58146.97	282302	21258.97	58220.1	55110.61	59900.84	68470.71	286330.09	28533.56	48928.65	181817.48
CTP	59232968	62594495	68655774	54137.39	227840.3	205827.4	452415.23	142064.3	166519.45	2485.47	187587.19	18786.38	0	0	219773.89	254034.38	269167.22	0	18136.34	143862.19	397278.6
UTP	444089856	442293056	497365920	299890.81	801245.88	2985255.75	492897.03	1193475.38	2291083.25	42014.54	912827.5	151405.39	0	5665.52	2533369	2103717.75	2798152.25	1845.72	10982.36	4189928.75	2001677
His-Val-Asp-Asp (HVDD)	1115326.5	1423072	1189852.61	173467.47	256775.52	82248.64	82936.27	125931.81	219896.77	169032.62	89512.86	79379.01	49350.21	62112.07	13254.91	14050.02	0	11243.57	710722.92	537123.56	176932.78
CDP-choline	2024086.62	1967327.38	1912479.88	1115771.5	815862.5	1053205.62	796855.69	893949	850643.25	591147.56	619550.56	583015.38	0	0	0	0	3170.73	0	2759829.5	1631863.89	1540914.41
dATP	29797000	35186036	34463448	53289.91	67500.36	172706.19	93051.05	70842.84	115234.03	7698.27	101617.85	2207.33	0	0	127281.2	68294.3	18551.62	0	0	199999.72	87798.87
Pro-Glu-Glu-Lys (PEEK)	256132.38	241026.66	303048	237654.03	221150.48	228276.88	135422.47	171871.94	140161.75	127381.95	147364.36	136491.09	0	0	0	1457.5	0	0	255602.92	170011.56	170961.83
dGTP/ATP	3354942208	3272225024	3580588544	2426093	10728509	19064308	8262873	14390886	16961960	624843.5	7202456	913242.94	0	131504.5	31618874	16593267	15215397	114058.86	242569.3	31905542	24005194
GTP	54500512	45330696	55460332	11111.39	51242.9	98137.61	30963.49	11445.15	88037.55	9077.8	4335.48	73397.68	0	8175.4	48781.38	24224.81	15012.98	26894.02	0	34570.57	165599.33
UDP-D-glucose	227667248	226316864	235496688	16868422	17447354	15134341	11732718	12988110	13278270	10163639	9816120	9784123	9932.02	7596.33	7461.72	0	0	0	65855444	56380428	43636976
UDP-D-glucuronate	7370555.83	7678094.5	8000970.78	613391.19	1491460	864343.12	1470342.5	612445.94	333410.25	145854.66	1130864.5	256134.67	0	237251.45	4290740	464961.62	1132759.5	5650.47	0	2235295.5	0
ADP-D-glucose	13393807.3	13812972.29	14142912.41	829281.19	778196.12	609817.69	578746.06	731924.19	721038.56	465733.31	476612.44	436305.41	0	0	0	0	9669.19	0	3112324.75	2837323.5	2038758.88
UDP-N-acetyl-glucosamine	121196616	121690096	123119264	9009267	9284486	7764665.5	5622230.5	6228963	6017119.5	4583854	4692180.5	4668746.5	0	0	7102.83	6345.83	9781	7333.03	50488312	42266224	31389466
glutathione disulfide	303852465	262482116	308899359.5	48368948	52713172	40048652	23905954	24949628	24310976	15937083	15913969	13836145	0	0	12063.33	5356.18	0	0	157043965	137864796.2	102700081.1
NAD+	502527008	497850080	503892352	68244792	77200760	60153212	54552484	58954092	55617480	39623860	40288652	36060884	0	9757.52	3972.34	4392.58	5299.77	0	202290160	171799488	163116416
NADH	24771150	24167634	24739100	2915851.25	3386315.25	2564090	2271307.25	2518193	2402142	1658385.38	1692106.25	1533438.88	2623.18	3158.36	8430.83	16416.32	0	25045.12	9691576	7701016.5	7016625.5
NADP+	78486550	82875719	80429591.75	4346963	5958887.5	4887206	4401123	2942551.01	3198737.5	2467193	1969568.12	2531925	0	0	5759.47	0	8913.8	0	19384942	14032756	12438907
NADPH	4149402.19	4332405	4158202.75	209302.55	299878.22	257994.33	197808.58	142008.26	142319.38	78382.43	59933.71	62633.31	0	0	0	6910.48	30613.73	0	1012973.56	693024.72	697589.02
FAD	12308450.52	12822468.98	11592358.98	1682997.17	1857408.75	1641398	1540614.5	1665634.75	1748210.38	855933.12	906865.25	942105.06	0	6550.12	0	1972.19	0	0	4582254	4261047	3938407.5
acetyl-CoA	4088427.25	4500938	3457936.5	13893.84	107559.95	59906.32	25557.11	2593.68	511824.36	0	21921.74	0	0	0	535192.18	6845.21	22318.44	4879.48	1802.11	23324.97	35988.75
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	compoundId	quantitated m/z	Retention times
aspartate (standard)	C00049	411.121872	11.529
Aspartate	C00049	264.060562	7.326
chlorpropamide	C06907	550.049744	35.451
Phenol Red	Phenol Red	706.097809	35.143
alanine/sarcosine	C00213	176.080605	3.983
lactate	C00186|C00256|C01432	89.024323	7.807
4-aminobutyrate	C00334	204.11232	6.487
3-hydroxybutyric acid	C01089	103.040184	4.164
serine	C00065	104.035439	1.344
glycerate	C00258	105.019402	6.842
cytosine	C00380	330.108062	5.177
uracil	C00106	111.020119	1.564
Creatinine	C00791	224.103538	2.584
proline	C00148	114.056107	1.462
maleic acid	C01384	230.007591	25.955
fumarate	C00122	115.003792	14.045
2-keto-isovalerate	C00141	345.120536	41.327
Acetyl-glycine	Acetyl-glycine	232.070701	13.02
valine	C00183	116.071793	1.592
succinate/Methylmalonic acid	C02170	234.038903	23.46
threonine/homoserine	C00263	118.051064	1.379
3-S-methylthiopropionate	C08276	357.05207	11.263
cysteine	C00097	120.012375	1.394
nicotinate	C00253	244.04979	23.588
thymine	C00178	125.03566	1.405
Pyroglutamic acid	C01879	128.035385	7.917
DL-Pipecolic Acid	C00408	256.143601	3.326
Citraconic acid	C02226	258.039002	27.023
Ketoleucine	C00233	387.167602	43.571
hydroxyproline/Aminolevulinate	C01157	130.050964	1.411
N-Acetyl-L-alanine	C01073	130.051041	8.828
leucine	C00123	130.087387	2.839
isoleucine	isoleucine	130.087372	2.628
asparagine	C00152	131.046265	1.341
Hydroxyisocaproic acid	HMDB00746	131.071426	14.139
ornithine	C00077	131.082626	1.414
malate	C00149|C00497|C00711	266.028748	25.814
adenine	C00147	268.094513	5.995
hypoxanthine	C00262	270.06102	6.331
anthranilate	C00108	136.040482	14.029
p-aminobenzoate	C00568	272.08107	20.499
p-hydroxybenzoate	C00156|C00587	137.024521	12.111
a-ketoglutarate	C00026	290.028488	26.872
glutamine	C00064	145.061752	1.356
lysine	C00047	145.098022	1.118
glutamate	C00025	292.091751	6.244
2-Hydroxy-2-methylbutanedioic acid	2-Hydroxy-2-methylbutanedioic acid	147.029922	13.351
methionine	C00073	148.043808	2.092
ribose	ribose	447.137283	5.998
guanine	C00242	450.124161	7.584
Hydroxyphenylacetic acid	C05852	302.080276	28.658
orotate	C00295	155.010239	9.248
dihydroorotate	C00337	157.026199	7.734
carnitine	C00318|C15025	320.195832	5.535
phenylalanine	C00079	164.071747	6.372
phosphoenolpyruvate	C00074	333.950409	28.576
Uric acid	C00366	334.041016	22.725
pyridoxine	C00314	168.066544	2.134
D-glyceraldehdye-3-phosphate	C00111|C00661	337.980454	15.318
dihydroxy-acetone-phosphate	C00111	337.980118	19.002
sn-glycerol-3-phosphate	C00093	342.012497	15.503
aconitate	C00417|C02341	519.028062	42.647
N-acetyl-L-ornithine	C00437	346.186096	3.396
arginine	C00062	173.103546	1.412
acetyl-aspartate	acetyl-aspartate	174.04071	13.473
N-carbamoyl-L-aspartate	C00438	350.071533	24.98
allantoate	C00499	175.049011	14.515
2-Isopropylmalic acid	C02504	175.061127	13.932
Pyrophosphate	C00013	176.935898	7.317
glucono-lactone	C00198	354.080764	8.439
glucosamine	C00329	356.144104	3.35
Hexose	Hexose	179.056091	1.386
myo-inositol	C00137	179.056061	6.721
tyrosine	C00082	180.066635	2.945
4-Pyridoxic acid	C00847	364.091918	25.296
3-phospho-serine	C01005	368.003067	17.145
3-phosphoglycerate	C00197	369.97139	27.799
N-acetyl-glutamine	HMDB06029	187.072449	8.428
Acetyllysine	C02727|C12989	187.108765	1.553
Kynurenic acid	C01717	564.106293	37.096
N-acetyl-glutamate	C00624	376.11293	26.603
citrate/isocitrate	C00158|C00311	382.041458	27.98
2-dehydro-D-gluconate	C00629	193.0354	7.476
D-gluconate	C00257	585.152771	15.814
D-erythrose-4-phosphate	C00279	199.000931	7.473
tryptophan	C00078|C00525|C00806	203.082687	8.531
Xanthurenic acid	C02470	408.056473	26.127
lipoate	C00725	410.070633	29.686
Kynurenine	C00328|C01718	414.155747	13.372
D-glucarate	C00767	209.027756	11.958
deoxyribose-phosphate	C00673	426.029922	20.921
pantothenate	C00864	436.206788	23.573
Ser-Asp (SD)	SD	876.250686	14.037
N-acetyl-glucosamine	C00140	440.164245	6.722
cystathionine	C00542	442.118682	3.388
Flavone	C15608	442.118942	12.967
prephenate	C00251	675.114699	43.067
deoxyuridine	C00526	227.065002	1.346
ribulose-5-phosphate	ribulose-5-phosphate	229.011627	9.143
ribose-phosphate	C00117	458.023483	15.219
Ribose-5-phosphate	Ribose-5-phosphate	229.011993	8.195
Pro-Asp (PD)	PD	687.248887	10.427
Val-Asp (VD)	VD	462.197144	9.789
Cystine	C00491	239.015686	1.409
cytidine	C00475	242.079422	1.553
Pro-Glu (PE)	PE	729.29547	10.164
Glu-Val (EV)	EV	243.098572	7.403
Leu-Asp (LD)	LD	735.342423	35.798
deoxyadenosine	C00559	750.280579	11.05
shikimate-3-phosphate	C03175	253.011612	12.184
D-glucosamine-1/6-phosphate	C03783	1548.236572	25.295
glucose-1-phosphate	C00103	777.067199	21.594
hexose-phosphate	C00085	259.022614	5.441
thiamine	C00378	526.194336	2.611
1_3-Bisphosphoglyceric acid	1_3-Bisphosphoglyceric acid	264.951904	15.351
6-phospho-D-gluconate	C00345	275.018066	13.71
xanthosine	C01762	283.069122	8.243
D-sedoheptulose-1/7-phosphate	C00281|C05382|C06222	578.064697	15.194
L-arginino-succinate	C03406	867.347016	10.329
S-methyl-5'-thioadenosine	C00170	296.081421	12.301
4-phosphopantothenate	C03492	596.140533	28.288
N-acetyl-glucosamine-1/6-phosphate	C04256|C00357	1200.195253	31.091
cCMP	cCMP	608.06781	15.518
dCMP	C00239	918.149597	29.695
glutathione	C00051	306.076569	8.525
Geranyl-PP	C00341	313.060791	14.34
Isopentyl-PP	Isopentyl-PP	317.091797	15.112
Octulose 8/1P	Octulose 8/1P	1276.168762	26.654
dTMP	C00364	642.096466	23.206
CMP	C00055	644.088745	17.799
UMP	C00105	646.057556	21.168
cyclic-AMP	C00575	328.041809	13.309
dAMP	C00360	660.123871	24.517
IDS	IDS	996.435455	33.439
SDL	SDL	332.145294	13.108
SID	SID	664.290711	24.879
nicotinamide mononucleotide	nicotinamide mononucleotide	999.158081	5.613
Nicotinic acid mononucleotide	Nicotinic acid mononucleotide	334.033813	8.168
fructose-1-6-bisphosphate	fructose-1-6-bisphosphate	677.975952	27.891
cGMP	cGMP	688.084076	27.278
dGMP/AMP	C00362	692.114777	23.42
IMP	C00130	694.075958	22.065
GMP	C06193	724.098632	21.836
xanthosine-5-phosphate	C00655	726.064026	25.461
orotidine-5'-phosphate	C01103	734.028626	28.253
Sedoheptulose bisphosphate	Sedoheptulose bisphosphate	738.001464	27.801
Pro-Glu-Glu (PEE)	PEE	744.291932	23.823
Asp-Leu-His (DLH)	DLH	1146.520692	11.618
S-adenosyl-L-homocysteine	C00021	766.228668	10.674
dCDP	C00705	772.034943	22.605
5-phosphoribosyl-1-pyrophosphate	C00119	388.94696	15.594
S-adenosyl-L-methionine	C00019	794.256958	35.397
Octulose Bisphosphate	Octulose Bisphosphate	1197.03888	40.805
dTDP	C00363	802.033387	28.935
CDP	C00112	804.022095	27.599
UDP	C00015	805.995423	28.199
Cholic acid	HMDB00619	407.284576	16.652
dGDP/ADP	C00008	852.042695	28.799
folate	C00504	880.263916	28.326
GDP	C00035	442.016541	13.943
CDP-ethanolamine	C00570	890.106049	13.799
FMN	C00061	910.197174	29.578
glycodeoxycholic acid?	C05464	448.311096	16.903
dCTP	C00458	1863.923004	60.798
dUTP	C00460	466.968079	13.736
Pro-Val-Asn-Phe (PVNF)	PVNF	948.470917	25.058
dTTP	C00459	480.984192	15.405
CTP	C00063	963.95517	30.862
UTP	C00075	482.961029	15.826
His-Val-Asp-Asp (HVDD)	HVDD	968.373108	23.033
CDP-choline	C00307	1461.30252	14.216
dATP	C00131	489.994415	15.87
Pro-Glu-Glu-Lys (PEEK)	PEEK	1500.709717	18.836
dGTP/ATP	C00002	505.988556	15.861
GTP	C00044	521.979126	15.531
UDP-D-glucose	C00029	565.048401	13.823
UDP-D-glucuronate	C00167	1158.05426	31.051
ADP-D-glucose	C00498	1176.152405	28.093
UDP-N-acetyl-glucosamine	C00043	606.073669	13.853
glutathione disulfide	C00127	1222.291321	26.572
NAD+	C00003	662.103394	9.688
NADH	C00004	664.111877	9.736
NADP+	C00006	1484.139465	28.039
NADPH	C00005	1488.152527	28.071
FAD	C00016	1568.305358	31.439
acetyl-CoA	C00024	2424.356262	51.051
METABOLITES_END
#END